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Structure paper

TitleStructural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Journal, issue, pagesTetrahedron, Year 2014
Publish dateAug 21, 2013 (structure data deposition date)
AuthorsGanguly, A.K. / Alluri, S.S. / Wang, C.H. / Antropow, A. / White, A. / Caroccia, D. / Biswas, D. / Kang, E. / Zhang, L.K. / Carroll, S.S. ...Ganguly, A.K. / Alluri, S.S. / Wang, C.H. / Antropow, A. / White, A. / Caroccia, D. / Biswas, D. / Kang, E. / Zhang, L.K. / Carroll, S.S. / Burlein, C. / Fay, J. / Orth, P. / Strickland, C.
External linksTetrahedron / Search PubMed
MethodsX-ray diffraction
Resolution1.19 - 1.56 Å
Structure data

PDB-4mc1:
HIV protease in complex with SA526P
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-4mc2:
HIV protease in complex with SA525P
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-4mc6:
HIV protease in complex with SA499
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-4mc9:
HIV protease in complex with AA74
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

Chemicals

ChemComp-CL:
Unknown entry

ChemComp-526:
(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

ChemComp-HOH:
WATER

ChemComp-525:
(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

ChemComp-23K:
1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-23L:
(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE/HYDROLASE INHIBITOR / carbamates / drug design / HIV protease inhibitors / protein binding / stereoisomerism / structure-activity relationship / thiazepines / HYDROLASE-HYDROLASE INHIBITOR complex

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